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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26

Comparison of water nanodroplet properties on different graphite-based substrates

The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure–property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. Here, the density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water “confinement” at the nanoscale and “attraction” between water molecules and the carbon substrates.

42 ENGINEERING↗

Uncertainty Quantification in Wind Plant Energy Estimation: Preprint

Data characterizing a wind power plant's production is important for the validation, calibration, and refinement of the wake loss models used to simulate performance for pre-construction energy estimates. In this process, there is the potential for significant variation in the methods used by an analyst for, first, the preparation of the operational production data for comparison to model data and, second, the generation of analogous production data from simulations. In this work, the uncertainty introduced by these method variations is quantified by considering ensembles of analysis methods. Specifically, 1920 methods variations were developed for preparing the operational data as a predictable production benchmark and simulations taking as input sample sets of the observed wind resource ranged in size from covering 4% to 125% of a full year were run using 3 engineering wake loss models in FLORIS simulations. The benchmark and simulation input uncertainties place lower bounds on the precision of the calibration between the simulation model estimates and operational benchmark data. Even within subsets of method variations (representative of what might be seen within a single company), the uncertainty in the predictable expected production is estimated to be between 1% and 3% the median predictable expected production while the uncertainty in the simulated expected production remains at best on the order of 2%. To put this into context: the simulated expected production is very closely related to the annual energy production (AEP) metric commonly used to quantify a plant's predicted performance and a 3% error in the pre-construction AEP estimate can result in a $17M loss due to additional financing costs for a typical 100MW Texas plant.

17 WIND ENERGY↗

Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling

Significant hardening effect due to Fe concentrations in Ni-based alloys with face-centered-cubic structure has been studied by using a combined experimental and atomistic-based computational approach via nanoindentation tests. The obtained experimental load–displacement data for the [0 0 1] crystal orientation reached a qualitative good agreement with molecular dynamics simulations results, leading to strong evidence that the main strengthening factors are associated to sluggish dislocation diffusion, reduced defect sizes and the nucleation of tetrahedral stacking faults. Here, interstitial type prismatic dislocation loops mainly formed by $\frac{1}{6}$$\langle$1 1 2$\rangle$ Shockley dislocations are nucleated during the loading process, where their interaction leads to the formation of pyramidal shaped stacking fault which are mainly created by $\frac{1}{3}$$\langle$1 0 0$\rangle$ Hirth dislocations lines. Observing both types of defects coexisting in the same plastic deformation zone by both approaches. Reported mechanical data, measured experimentally and interpreted numerically, are also in accordance with microstructural SEM and TEM investigations.

36 MATERIALS SCIENCE↗

Quantitative modeling of gate-tunable cavity exciton-polaritons in transition-metal dichalcogenides

We performed a comprehensive real-space simulation study of propagative exciton-polaritons (EPs) of tungsten disulfide (WS 2 ) inside a Fabry–Pérot cavity. Through our simulations, we were able to construct the dispersion relation and determine the propagation length (L p ) of EPs, both of which show sensitive dependence on the applied gate voltage. We found that L p increases at higher gate voltages when excited at the exciton energy but shows opposite gate dependence at the trion energy. These observations are direct evidence of the coupling between the cavity mode with excitons and trions of WS 2 . Furthermore, we demonstrate a proof-of-concept device based on the tunable cavity EPs of WS 2 , which is promising for application as photonic transistors, modulators, or electrical-to-optical converters. Furthermore, our work unveils the real-space transport properties of gate-tunable cavity EPs and paves the way for future applications of EPs in nanophotonic devices and circuits.

42 ENGINEERING↗

Multiscale-Informed Modeling of High Temperature Component Response with Uncertainty Quantification

This report summarizes a joint effort between Argonne National Laboratory, Idaho National Laboratory, and Los Alamos National Laboratory to develop and deploy constitutive models targeted at predicting the life of Grade 91 alloy components subjected to high temperature environments typical of those that structural components in advanced nuclear reactors would experience. Two distinct, but complementary constitutive modeling approaches have been taken here. The first employs a phenomenological viscoplastic model for which parameters have been calibrated based on experimental data for a wide range of Grade 91 alloy that has undergone a variety of processing. A Bayesian approach was used to derive distributions of uncertain parameters for this model based on this data set. The second approach is a reduced order model suitable for engineering-scale analysis that is based on the results of a large set of mesoscale simulations. Mesoscale models allow for the microstructure and composition of a particular alloy to be directly taken into account in the computation of the viscoplastic response, but are computationally expensive, which makes it impractical to directly call those models for the material constitutive response in an engineering-scale simulation. The reduced-order representation of the response of the underlying model used here allows for an engineering-scale model to take into account the characteristics of the underlying microstructure, while only incurring a reasonable computational expense. Both of these approaches have different strengths, and are applicable for different parts of the design/analysis process. The phenomenological models can be readily parameterized based on a set of experimental data for a given class of materials and used for scoping calculations. Once a specific material is chosen and adequately characterized, the reduced order models can accurately predict the response of that specific alloy, and because the models are based on predictive models of the underlying microstructure, they can be used to more confidently predict the response under conditions in regions where there is limited experimental data. Both of these models have been integrated in the Grizzly code, which is used here to perform proof-of-concept uncertainty quantification analyses of a simple component under prototypical conditions. The built- in stochastic analysis capabilities in the MOOSE framework that Grizzly is built on are used here to run large sets of simulations for this uncertainty quantification analysis. As would be expected, because the reduced order models are developed for a much more tightly defined alloy, they predict tighter distributions of the time to failure than the phenomenological models, which are calibrated to a broader set of data. Also important is that these simulations demonstrate that a reduced order modeling approach can be successfully deployed to propagate uncertainties from the material scale to practical engineering-scale component simulations.

42 ENGINEERING↗

Simultaneous optimization of simulated moving bed adsorption and distillation for 2,3‐butanediol recovery

Abstract A combined simulated moving bed (SMB) and distillation separation scheme is developed to recover 2,3‐butanediol (BDO) from a dilute fermentation broth. The scheme was integrated into a lignocellulosic biorefinery that produces hydrocarbon fuels from corn stover with BDO as an intermediate. BDO recovery is one of the most challenging processes in this biorefinery; and given the high associated energy duties, direct distillation is considered cost‐prohibitive. An alternative separation is SMB adsorption in nanoporous materials, which can reject 90% of the water and reduce subsequent distillation costs. Rigorous models were used to optimize the SMB and distillation simultaneously. The separation can be added to the biorefinery while keeping the projected minimum fuel selling price (MFSP) below $0.66 USD (US dollars) per liter gasoline‐equivalent ($2.50/GGE, gallon gasoline equivalent). Finally, sensitivity analyses were conducted to assess the effects of cost and lifetime of the adsorbent, titer concentration, and BDO purity.

09 BIOMASS FUELS↗

ORNL/grit

Grit is a software library designed specifically for conducting particle-based Lagrangian simulations with CPU/GPUperformance portability. This library allows researchers and engineers to perform a wide range of simulations, including multiphase flow, and more. Grit employs Message Passing Interface (MPI) for distributed memory parallelism and Kokkos programming model for on-node shared memory parallelism with performance portability across different architectures of GPUs and multi-core/manycore CPUs.

Ge, Wenjun [Oak Ridge National Laboratory (ORNL), ↗

Enabling Parallel Performance and Portability of Solid Mechanics Simulations Across CPU and GPU Architectures

Efficiently simulating solid mechanics is vital across various engineering applications. As constitutive models grow more complex and simulations scale up in size, harnessing the capabilities of modern computer architectures has become essential for achieving timely results. This paper presents advancements in running parallel simulations of solid mechanics on multi-core CPUs and GPUs using a single-code implementation. This portability is made possible by the C++ matrix and array (MATAR) library, which interfaces with the C++ Kokkos library, enabling the selection of fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. MATAR simplifies the transition from Fortran to C++ and Kokkos, making it easier to modernize legacy solid mechanics codes. We applied this approach to modernize a suite of constitutive models and to demonstrate substantial performance improvements across different computer architectures. This paper includes comparative performance studies using multi-core CPUs along with AMD and NVIDIA GPUs. Results are presented using a hypoelastic–plastic model, a crystal plasticity model, and the viscoplastic self-consistent generalized material model (VPSC-GMM). The results underscore the potential of using the MATAR library and modern computer architectures to accelerate solid mechanics simulations.

Morgan, Nathaniel (ORCID:0000000276118449)↗

Molten pool dynamics and humping suppression in high-speed laser welding via tailored beam configurations

High-speed laser welding is essential for increasing the production rate of fuel cell fabrication. However, when the welding speed exceeds a critical limit, humping occurs and reduces the weld quality. In this study, two tailored beam configurations, including an adjustable ring mode and a dual-beam configuration, were employed to suppress humping. Computational fluid dynamics simulations were performed to elucidate the underlying suppression mechanisms. Here, the results show that, in the adjustable ring mode, humping mitigation arises from a reduced backward cross-sectional melt flow rate and a more stable molten pool. In the dual-beam configuration, humping suppression is attributed to the deceleration of melt flow, the conduction-mode behavior of the trailing beam, and the widening of the molten pool induced by the trailing laser. Furthermore, because the dual-beam configuration directly modifies the trailing molten pool dynamics, it achieves more effective humping suppression, extending the welding speed limit to 1.50 m/s, compared with 1.00 m/s for the adjustable ring mode.

08 HYDROGEN↗

Cycle Design and Optimization of Pressure Swing Adsorption Cycles for Pre-Combustion CO 2 Capture

Novel pressure-swing adsorption (PSA) cycles were developed based on patented TDA AMS- 19 (activated carbon) adsorbent for pre-combustion CO 2 capture in integrated gasi cation combined cycle (IGCC) power plants. A variety of cycles comprising of counter-current blowdown, pressure equalization, steam purge and light product pressurization steps were designed and simulated using an in-house one dimensional detailed model. Full process opti- mization studies were performed for all cycles to evaluate their feasibility for pre-combustion CO 2 capture. The CO 2 purity and recovery Pareto fronts obtained using the multi-objective optimization were used to assess their ability to simultaneously achieve high CO 2 purity (>95%) and recovery (>90%). The cycles that achieved the purity-recovery (95%-90%) requirements were subjected to energy-productivity optimizations under the constraints of CO 2 purity and recovery. Three cycle designs were ranked in terms of lowest energy con- sumption at 95% CO 2 purities and 90% CO 2 recoveries. It was found that a 10-step cycle with three pressure equalization steps achieved a minimum energy consumption of 95.7 kWhe/tonne of CO 2 captured at a productivity of 3.3 mol CO 2 captured/m 3 adsorbent/s.

36 MATERIALS SCIENCE↗

Resolving the dynamic correlated disorder in KTa 1- x Nb x O 3

Understanding the complex temporal and spatial correlations of ions in disordered perovskite oxides is critical to rationalize their functional properties. Here, in this study, we provide new insights into the longstanding controversy regarding the off-centering of transition metal ions in the archetypal ferroelectric alloy KTa 1-x Nb x O 3 (KTN). By mapping the full energy (E) and wavevector (Q) dependence of the dynamical structure factor S(Q, E) using neutron scattering, and rationalizing our observations with atomistic simulations leveraging machine learning, we fully resolve the static vs dynamic nature of diffuse scattering sheets, as well as their composition (x) and temperature dependence. Our first-principles simulations, extended with machine-learning molecular dynamics, reproduce both inelastic neutron spectra and diffuse features, and establish how dynamically-correlated transition metal off-centerings couple to phonons, unifying local and collective viewpoints. This study sheds new light into an exemplary ferroelectric systems and shows the importance of mapping the full S(Q, E) to reveal critical spatio-temporal correlations of atomic disorder from which functional properties emerge.

42 ENGINEERING↗

A streamline coordinate analysis of a turbulent boundary layer subject to pressure gradients and curvature on the windward side of a bump

Direct numerical simulation (DNS) of a turbulent boundary layer over the Gaussian (Boeing) bump is performed. This boundary layer exhibits a series of adverse and favourable pressure gradients and convex and concave curvature effects before separating. These effects on turbulent boundary layers are characterised and compared with a lower-Reynolds-number flow over the same geometry. The momentum budgets are analysed in the streamline-aligned coordinate system upstream of the separation region. These momentum budgets allow the simplification of equations to facilitate an integral analysis. Integral-analysis-based approximations for Reynolds stresses in the inner and outer regions of the boundary layer are also formulated. The shear and wall-normal Reynolds stress profiles normalised by these approximations exhibit a better collapse compared with friction velocity and Zagarola–Smits normalisations in the strong favourable pressure gradient region and in the mild adverse pressure region that precedes it in this flow. Simplification of these Reynolds stress approximations along with results from the DNS are used to obtain semi-empirical approximations that are able to provide stress closure in terms of wall solution fields for the turbulent boundary layer under consideration.

42 ENGINEERING↗

CFD simulations of Rapid Compression Machines using detailed chemistry: Evaluation of the ‘crevice containment’ concept

The use of creviced pistons in Rapid Compression Machines (RCMs) has proven to be very effcient in making the temperature homogeneous inside the reaction chamber but has the disadvantage of inducing a mass transfer from the reaction chamber to the crevice, especially during the preliminary heat release of two- stage ignition processes. Aiming to mitigate this mass transfer, the technique of `crevice containment' (CC) has been proposed. It consists of a physical separa- tion between the reaction chamber and the crevice region that is engaged at the end of the compression, physically preventing any mass transfer between both parts of the geometry. In order to numerically assess this novel design concept across a broader range of conditions than previously investigated, reactive simu- lations using detailed chemical kinetic mechanisms are performed for n-heptane and iso-octane. For compressed temperatures outside of the NTC (negative temperature coeffcient) region, the CC approach is very effective in suppress- ing the influence of the crevice mass transfer and thus increases the validity of the widely-used 0-D model based on the adiabatic core assumption. Still, for most of the temperature cases inside the NTC region, the ignition appears to be precipitately initiated in the residual vortex region formed after the seal engagement, possibly inducing very significant differences with the 0-D model. The benefits of eliminating the post-compression crevice mass transfer appear to be counter-balanced by effects that have not been previously investigated in detail.

42 ENGINEERING↗

Quantifying the Impacts of Grain-scale Heterogeneity on Mechanical Response

Driven by the exceedingly high computational demands of simulating mechanical response in complex engineered systems with finely resolved finite element models, there is a critical need to optimally reduce the fidelity of such simulations. The minimum required fidelity is constrained by error tolerances on the simulation results, but error bounds are often impossible to obtain a priori. One such source of error is the variability of material properties within a body due to spatially non-uniform processing conditions and inherent stochasticity in material microstructure. This study seeks to quantify the effects of microstructural heterogeneity on component- and system-scale performance to aid in the choice of an appropriate material model and spatial resolution for finite element analysis.

36 MATERIALS SCIENCE↗

A Transported Livengood–Wu Integral Model for Knock Prediction in Computational Fluid Dynamics Simulation

This work describes the development of a transported Livengood–Wu (L–W) integral model for computational fluid dynamics (CFD) simulation to predict autoignition and engine knock tendency. The currently employed L–W integral model considers both single-stage and two-stage ignition processes, thus can be generally applied to different fuels such as paraffin, olefin, aromatics, and alcohol. The model implementation is first validated in simulations of homogeneous charge compression ignition (HCCI) combustion for three different fuels, showing good accuracy in prediction of autoignition timing for fuels with either single-stage or two-stage ignition characteristics. Then, the L–W integral model is coupled with G-equation model to indicate end-gas autoignition and knock tendency in CFD simulations of a direct-injection spark-ignition engine. This modeling approach is about 10 times more efficient than the ones that based on detailed chemistry calculation and pressure oscillation analysis. Two fuels with same Research Octane Number (RON) but different octane sensitivity are studied, namely, Co-Optima alkylate and Co-Optima E30. Feed-forward neural network model in conjunction with multivariable minimization technique is used to generate fuel surrogates with targets of matched RON, octane sensitivity, and ethanol content. The CFD model is validated against experimental data in terms of pressure traces and heat release rate for both fuels under a wide range of operating conditions. The knock tendency—indicated by the fuel energy contained in the autoignited region—of the two fuels at different load conditions correlates well with the experimental results and the fuel octane sensitivity, implying the current knock modeling approach can capture the octane sensitivity effect and can be applied to further investigation on composition of octane sensitivity.

33 ADVANCED PROPULSION SYSTEMS↗

Extending the working life of toluene diisocyanate-based polyurethanes

This work demonstrates that the addition of tridecanoic acid to a toluene diisocyante (TDI)–based polyurethane considerable increases its working life. Formulations with the additive exhibited little changes in chemistry, glass–transition temperatures, and thermal stability as determined by Fourier transform infrared spectroscopy, rheology studies, nuclear magnetic resonance, solvent swelling tests, and thermal analyses. There was a slight increase in toughness of the additive formulation associated with an increase in engineering strain and a decrease in peak engineering stress. Molecular dynamics simulations indicated that the acid forms hydrogen bonding with the OH groups from the diols, slowing down the polymerization. Lastly, these studies demonstrate that tridecanoic acid can be used to extend working time of a TDI–based polyurethane with minimal changes to physical and chemical properties when compared to the pristine polyurethane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

AWSD Reactive Burn Model for the HMX‐Based High Explosive LX‐04

An Arrhenius–Wescott–Stewart–Davis (AWSD) reactive burn model is applied to describe shock initiation and detonation properties of the HMX-based high explosive LX-04. The parameters in the model are calibrated to data from multiple sources. The thermodynamic equations of state used in the model are calibrated to a combination of thermochemical calculations for HMX and LX-04 as well as experimentally-measured cylinder expansion results for LX-04. The kinetic parameters are calibrated to velocity data from gas gun experiments performed using EDC-32—a high explosive with the same chemical composition as LX-04 but different structural properties, and scaled rate stick data for PBX 9012. The AWSD model is shown to accurately describe the shock initiation and propagation of LX-04. Very good agreement is observed between the available experimental data and the AWSD model output. The presented results constitute an accurate LX-04 reactive burn model for use in engineering-scale models and simulations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Possibilities for Optimizing the Self-Starting Process of Auxiliary Electric Motors at a Nuclear Power Plant

The existing technique of switching on the auxiliary reserve network of an NPP formulates the switch-on commands directly after a shutdown. Due to delay in activating the automatic switch, the command is completed with a certain time delay. The nature of the subsequent processes is not very predictable. It is proposed to determine, based on developed computer models of the actual equipment, the moments of formation of the reserve activation commands, thus ensuring smaller perturbations at the subsequent switch-on.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗